S26131 - Moligand™,≥99% , CAS No.296280-56-3

CAS: 296280-56-3 Cat. No.: S648688 Formule: C₃₁H₃₄N₂O₄ Poids moléculaire: 498.61 PubChem CID: 9870523

GRADE & PURITY Moligand™, ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

S26131 is a potent and selective MT1 melatoninergic ligand, and the Ki values are 0.5 and 112 nM for MT1 and MT2, respectively. S26131 behaves as an MT1 and MT2 antagonist

Specifications

Spécifications et pureté

Moligand™,≥99%

Mécanismes biochimiques et physiologiques

S26131 (compound 5) is a potent and selective MT1 melatoninergic ligand, and the K i values are 0.5 and 112 nM for MT1 and MT2 , respectively. S26131 behaves as an MT1 and MT2 antagonist.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

ANTAGONIST

Pureté

≥99%

Noms et identifiants

• Sourires canoniques: CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OCCCOC3=CC4=C(C=CC=C4CCNC(=O)C)C=C3
• IUPAC Name: N-[2-[7-[3-[8-(2-acetamidoethyl)naphthalen-2-yl]oxypropoxy]naphthalen-1-yl]ethyl]acetamide
• InChIKey: NSXBZYDTTKLTOH-UHFFFAOYSA-N
• INCHI: 1S/C31H34N2O4/c1-22(34)32-16-14-26-8-3-6-24-10-12-28(20-30(24)26)36-18-5-19-37-29-13-11-25-7-4-9-27(31(25)21-29)15-17-33-23(2)35/h3-4,6-13,20-21H,5,14-19H2,1-2H3,(H,32,34)(H,33,35)
• Isomères SMILES: CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OCCCOC3=CC4=C(C=CC=C4CCNC(=O)C)C=C3
• PubChem CID: 9870523
• Poids moléculaire: 498.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 Acetamides
            • Level7 N-acetyl-2-arylethylamines

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides - Acetamides
• Direct Parent: N-acetyl-2-arylethylamines
• Alternative Parents: Naphthalenes Phenol ethers Alkyl aryl ethers Secondary carboxylic acid amides Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: N-acetyl-2-arylethylamine - Naphthalene - Phenol ether - Alkyl aryl ether - Benzenoid - Secondary carboxylic acid amide - Ether - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acetyl-2-arylethylamines. These are compounds containing an acetamide group that is N-linked to an arylethylamine.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Cibles associées (humaines)

MTNR1A Tclin Melatonin receptor type 1A (4 Activities)

Discover Target: MTNR1A

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MTNR1A Tclin Melatonin receptor 1A (2519 Activities)

Discover Target: MTNR1A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cibles associées (non humaines)

Melatonin receptor 1B (19 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: DMSO : 31.25 mg/mL (62.67 mM; ultrasonic and warming and heat to 60°C)
• Poids moléculaire: 498.600 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 12
• Exact Mass: 498.252 Da
• Monoisotopic Mass: 498.252 Da
• Topological Polar Surface Area: 76.700 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 657.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1